N-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine

C17H16N4O2 — CID 15953922

IUPACN-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine
SMILESC/C(=N\OCc1nnc(Nc2ccccc2)o1)c1ccccc1
InChIInChI=1S/C17H16N4O2/c1-13(14-8-4-2-5-9-14)21-22-12-16-19-20-17(23-16)18-15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,18,20)/b21-13+
InChIKeyPKJJRSFMZWDMNZ-FYJGNVAPSA-N
MW308.34 g/mol
LogP3.75
Rot. Bonds6

About N-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine

N-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine (PubChem CID 15953922) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine
PubChem CID15953922
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine
SMILESC/C(=N\OCc1nnc(Nc2ccccc2)o1)c1ccccc1
InChIInChI=1S/C17H16N4O2/c1-13(14-8-4-2-5-9-14)21-22-12-16-19-20-17(23-16)18-15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,18,20)/b21-13+
InChIKeyPKJJRSFMZWDMNZ-FYJGNVAPSA-N
XLogP3.75
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine (CID 15953922) is N-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine is C/C(=N\OCc1nnc(Nc2ccccc2)o1)c1ccccc1.
What is the InChIKey of N-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is PKJJRSFMZWDMNZ-FYJGNVAPSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-13(14-8-4-2-5-9-14)21-22-12-16-19-20-17(23-16)18-15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,18,20)/b21-13+.
What are the key properties of N-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine?
N-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 308.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 15953922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).